1-{4-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 117418
• Molecular Formular: C13H19N3O3
• Molecular Mass: 265.30826
• Monoisotopic Mass: 265.14264148
• SMILES: N1(C(=O)C)CCN(Cc2ncc(c(c2)O)OC)CC1
• Canonical SMILES: COc1cnc(cc1O)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C13H19N3O3/c1-10(17)16-5-3-15(4-6-16)9-11-7-12(18)13(19-2)8-14-11/h7-8H,3-6,9H2,1-2H3,(H,14,18)
• InChIKey: NVYCEDDONSUTQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]piperazin-1-yl}ethanone
• Synonyms: 2-[(4-acetylpiperazin-1-yl)methyl]-5-methoxypyridin-4-ol

Database IDs

• MDL Number: MFCD16653139
• PubChem SID: 162089755
• PubChem CID: 33679513

CALCULATED PROPERTIES

• Acid pKa: 10.410141
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6845632
• LogD (pH = 7.4): -0.6105849
• Log P: -0.6087806
• Molar Refractivity: 70.687 cm^3
• Polarizability: 27.475628 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.536

Product Information

• Purity: 95+%